tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate

C26H35NO4 — CID 134848207

IUPACtert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
SMILESC=C(C)C[C@H]1[C@@H](C[C@H](C)c2ccccc2)C[C@H]([C@H]2C=CC(=O)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO4/c1-17(2)14-21-20(15-18(3)19-10-8-7-9-11-19)16-22(23-12-13-24(28)30-23)27(21)25(29)31-26(4,5)6/h7-13,18,20-23H,1,14-16H2,2-6H3/t18-,20-,21-,22+,23+/m0/s1
InChIKeyPGQBOZJDUNSOFS-YRFMLNNJSA-N
MW425.57 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate (PubChem CID 134848207) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
PubChem CID134848207
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Nametert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
SMILESC=C(C)C[C@H]1[C@@H](C[C@H](C)c2ccccc2)C[C@H]([C@H]2C=CC(=O)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO4/c1-17(2)14-21-20(15-18(3)19-10-8-7-9-11-19)16-22(23-12-13-24(28)30-23)27(21)25(29)31-26(4,5)6/h7-13,18,20-23H,1,14-16H2,2-6H3/t18-,20-,21-,22+,23+/m0/s1
InChIKeyPGQBOZJDUNSOFS-YRFMLNNJSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobut-2-enoate
CID 14644079
(4S)-4-[(E,1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67362484
(4S)-4-[(1S)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67362487
(2R,4R)-2-[(4S,5S)-3-acetyl-4-(3,5-difluoro-benzyl)-2,2-dimethyl-oxazolidin-5-yl]-4-(3-methyl-but-2-enyloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68814268
tert-butyl (2R,4E)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 68816169
(R)-2-[(4S,5S)-3-Acetyl-4-(3,5-difluoro-benzyl)-2,2-dimethyl-oxazolidin-5-yl]-4-[1-methoxycarbonyl-methylidene]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68816170
tert-butyl 2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 68816172
(r)-2-[(4s,5s)-3-Acetyl-4-(3,5-difluoro-benzyl)-2,2-dimethyl-oxazolidin-5-yl]-4-[1-methoxycarbonyl-meth-(z)-ylidene]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68818146
tert-butyl (4S)-4-{(1S,3E)-5-methoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]pent-3-en-1-yl}-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86673933
tert-butyl trans-2-(benzyloxymethyl)-2-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 166929111
methyl (2R,4R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 11234772
methyl (2S,4S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11269277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate (CID 134848207) is tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate is C=C(C)C[C@H]1[C@@H](C[C@H](C)c2ccccc2)C[C@H]([C@H]2C=CC(=O)O2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is PGQBOZJDUNSOFS-YRFMLNNJSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(2)14-21-20(15-18(3)19-10-8-7-9-11-19)16-22(23-12-13-24(28)30-23)27(21)25(29)31-26(4,5)6/h7-13,18,20-23H,1,14-16H2,2-6H3/t18-,20-,21-,22+,23+/m0/s1.
What are the key properties of tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-2-(2-methylprop-2-enyl)-5-[(2R)-5-oxo-2H-furan-2-yl]-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134848207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).